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Table 2 The energy gaps of isolated perylene molecule using various Exc functional

From: Structure-dependent optoelectronic properties of perylene, di-indenoperylene (DIP) isolated molecule and DIP molecular crystal

Functional Parameterizations Energy gap perylene molecule, Egmol (eV) = |EHOMO − ELUMO| EHOMO (eV) ELUMO (eV)
LDA VWN 1.892 − 4.635 − 2.743
  PWC 1.892 − 4.633 − 2.741
GGA PW91 1.907 − 4.475 − 2.568
  BP 1.913 − 4.420 − 2.507
  vwn-bp 1.913 − 4.422 − 2.509
  PBE 1.909 − 4.443 − 2.534
  hcth407 1.944 − 4.462 − 2.518
  RPBE 1.918 − 4.365 − 2.447
  Bop 1.909 − 4.131 − 2.222
BLYP   1.899 − 4.201 − 2.302
B3LYP   2.974 − 4.969 − 1.995